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PUBCHEM-ZINC00002303

 MMsINC code: MMs02625594
Type: Neutral
Formula: C19H21FN4
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1NC1CCNCC1)cccc2
InChI:   InChI=1/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.403 g/mol  logS: -4.47899  SlogP: 3.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131464  Sterimol/B1: 2.38508  Sterimol/B2: 3.32197  Sterimol/B3: 4.48485
  Sterimol/B4: 10.1221  Sterimol/L: 13.7529 
 
 Surface and Volume Properties
  Accessible surface: 567.174  Positive charged surface: 373.404  Negative charged surface: 193.77  Volume: 317.625
  Hydrophobic surface: 501.789  Hydrophilic surface: 65.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02625595
PUBCHEM-ZINC00002303